ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C12H15NO3 — CID 61068779

IUPACethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCCOC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C12H15NO3/c1-2-15-12(14)13-7-8-16-11-6-4-3-5-10(11)9-13/h3-6H,2,7-9H2,1H3
InChIKeyIDVOJBDHFMQPDM-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.04
Rot. Bonds1

About ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 61068779) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID61068779
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCCOC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C12H15NO3/c1-2-15-12(14)13-7-8-16-11-6-4-3-5-10(11)9-13/h3-6H,2,7-9H2,1H3
InChIKeyIDVOJBDHFMQPDM-UHFFFAOYSA-N
XLogP2.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile
CID 114291491
N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 61068779) is ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CCOC(=O)N1CCOc2ccccc2C1.
What is the InChIKey of ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is IDVOJBDHFMQPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-15-12(14)13-7-8-16-11-6-4-3-5-10(11)9-13/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 61068779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).